GENERAL INFO
| Title: | /low-field_CCS RBromuconazol_C2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495172 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C13H13BrCl2N3O |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C10 | 1.946431 |
| Cl2 | C14 | 1.743734 |
| Cl3 | C19 | 1.719157 |
| O4 | C8 | 1.412834 |
| O4 | C12 | 1.430593 |
| N5 | C11 | 1.464983 |
| N5 | C18 | 1.313795 |
| N5 | N6 | 1.352136 |
| N6 | C20 | 1.294515 |
| N7 | C18 | 1.332524 |
| N7 | H33 | 1.007772 |
| N7 | C20 | 1.364822 |
| C8 | C11 | 1.532471 |
| C8 | C9 | 1.536718 |
| C8 | C13 | 1.538103 |
| C9 | H22 | 1.092774 |
| C9 | C10 | 1.525246 |
| C9 | H21 | 1.084730 |
| C10 | C12 | 1.531135 |
| C10 | H23 | 1.084170 |
| C11 | H24 | 1.088520 |
| C11 | H25 | 1.086268 |
| C12 | H27 | 1.089460 |
| C12 | H26 | 1.089785 |
| C13 | C15 | 1.397003 |
| C13 | C14 | 1.394037 |
| C14 | C16 | 1.389360 |
| C15 | H28 | 1.082671 |
| C15 | C17 | 1.377743 |
| C16 | H29 | 1.080451 |
| C16 | C19 | 1.380086 |
| C17 | H30 | 1.080712 |
| C17 | C19 | 1.385664 |
| C18 | H31 | 1.076874 |
| C20 | H32 | 1.077024 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4237.13253005948263 | Eh |
| Nuclear Repulsion | 2457.10941790190918 | Eh |
| Electronic Energy | -6694.24195226677966 | Eh |
| One Electron Energy | -10730.98377058423102 | Eh |
| Two Electron Energy | 4036.74181831745136 | Eh |
| Potential Energy | -8466.18187024591316 | Eh |
| Kinetic Energy | 4229.04934018642962 | Eh |
| Virial Ratio | 2.00191134915269 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.336447044 | 23.350307013 | -2.986140031 |
| y | -28.084170109 | 23.566610534 | -4.517559575 |
| z | -7.832034321 | 7.841713743 | 0.009679423 |
| μ [Debye] | 13.764597865 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4237.13253006 | Eh |
| Dispersion correction | -0.02207724 | Eh |
| Final Single Point Energy | -4237.1617716 | Eh |
| Nuclear Repulsion | 2457.1094179 | Eh |
| Zero point vibrational energy | 0.25403926 | Eh |
| Total enthalpy | -4236.88930954 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.026285 | Eh |
| Rotational entropy | 0.01655574 | Eh |
| Translational entropy | 0.02075477 | Eh |
| Final entropy | 0.06359551 | Eh |
| Final Gibbs free energy | -4236.95290504 | Eh |
Report data
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